2-amino-1-(4-fluorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C33H31F2N3OS — CID 4670638

About 2-amino-1-(4-fluorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-1-(4-fluorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4670638) has the molecular formula C33H31F2N3OS and a molecular weight of 555.69 g/mol. Its IUPAC name is 2-amino-1-(4-fluorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(4-fluorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 4670638
• Molecular Formula: C33H31F2N3OS
• Molecular Weight: 555.69 g/mol
• Exact Mass: 555.22
• IUPAC Name: 2-amino-1-(4-fluorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1cc(CSc2ccc(F)cc2)c(C)c(C2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)c1
• InChI: InChI=1S/C33H31F2N3OS/c1-19-13-21(18-40-25-11-7-23(35)8-12-25)20(2)26(14-19)30-27(17-36)32(37)38(24-9-5-22(34)6-10-24)28-15-33(3,4)16-29(39)31(28)30/h5-14,30H,15-16,18,37H2,1-4H3
• InChIKey: WVOPAUIPBHXFKV-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 70.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.69
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-fluorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-1-(4-fluorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4670638) is 2-amino-1-(4-fluorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-1-(4-fluorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-1-(4-fluorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cc(CSc2ccc(F)cc2)c(C)c(C2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)c1.

What is the InChIKey of 2-amino-1-(4-fluorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is WVOPAUIPBHXFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N3OS/c1-19-13-21(18-40-25-11-7-23(35)8-12-25)20(2)26(14-19)30-27(17-36)32(37)38(24-9-5-22(34)6-10-24)28-15-33(3,4)16-29(39)31(28)30/h5-14,30H,15-16,18,37H2,1-4H3.

What are the key properties of 2-amino-1-(4-fluorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

2-amino-1-(4-fluorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 555.69 g/mol, XLogP of 7.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(4-fluorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4670638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).